#------------------------------------------------------------------------------
#$Date: 2022-06-01 01:56:38 +0300 (Wed, 01 Jun 2022) $
#$Revision: 275710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710385
loop_
_publ_author_name
'Mukhopadhyay, Narottam'
'Sengupta, Arunava'
'Vijay, Aswin Kottapurath'
'Lloret, Francesc'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Ni(ii) complexes of a new tetradentate NN′N′′O
 picolinoyl-1,2-phenylenediamide-phenolate redox-active ligand at
 different redox levels
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01043G
_journal_year                    2022
_chemical_formula_moiety         'C26 H28 N3 Ni O2, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C28 H31 N4 Ni O2'
_chemical_formula_weight         514.28
_chemical_name_common            1
_chemical_name_systematic        '[Ni(L2)]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-04-04 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2969(15)
_cell_length_b                   6.7069(8)
_cell_length_c                   27.780(3)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.68
_cell_volume                     2477.4(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29553
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.064
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.9229.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark purple'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN, CH2Cl2'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.688
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0232P)²+2.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1897
_reflns_number_total             2380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01043g2.cif
_cod_data_source_block           Complex1
_cod_database_code               7710385
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H25A(0.5) H25B(0.5) H25C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C8(H8), C14(H14), C11(H11), C9(H9), C4(H4), C1(H1), C10(H10),
 C3(H3), C2(H2)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35345(3) 0.750000 0.49663(2) 0.01595(13) Uani 1 2 d S T P . .
O1 O 0.23166(15) 0.750000 0.52900(7) 0.0183(5) Uani 1 2 d S T P . .
O2 O 0.56525(18) 0.750000 0.39749(8) 0.0299(6) Uani 1 2 d S T P . .
N3 N 0.41488(19) 0.750000 0.55525(9) 0.0166(6) Uani 1 2 d S T P . .
N2 N 0.47966(19) 0.750000 0.47071(9) 0.0176(6) Uani 1 2 d S T P . .
N1 N 0.3085(2) 0.750000 0.43229(9) 0.0187(6) Uani 1 2 d S T P . .
C13 C 0.3487(2) 0.750000 0.59311(11) 0.0146(6) Uani 1 2 d S T P . .
C12 C 0.5197(2) 0.750000 0.55330(12) 0.0175(7) Uani 1 2 d S T P . .
C15 C 0.2909(2) 0.750000 0.67578(11) 0.0176(7) Uani 1 2 d S T P . .
C18 C 0.2463(2) 0.750000 0.57609(11) 0.0148(7) Uani 1 2 d S T P . .
C17 C 0.1665(2) 0.750000 0.60984(11) 0.0145(7) Uani 1 2 d S T P . .
C7 C 0.5565(2) 0.750000 0.50491(12) 0.0196(7) Uani 1 2 d S T P . .
C16 C 0.1908(2) 0.750000 0.65817(11) 0.0155(7) Uani 1 2 d S T P . .
H16 H 0.137408 0.750000 0.680905 0.019 Uiso 1 2 calc R U P . .
C5 C 0.3853(2) 0.750000 0.40008(12) 0.0201(7) Uani 1 2 d S T P . .
C8 C 0.6598(2) 0.750000 0.49582(13) 0.0233(7) Uani 1 2 d S T P . .
H8 H 0.684320 0.750000 0.463690 0.028 Uiso 1 2 calc R U P . .
C14 C 0.3682(2) 0.750000 0.64279(11) 0.0173(7) Uani 1 2 d S T P . .
H14 H 0.435828 0.750000 0.653822 0.021 Uiso 1 2 calc R U P . .
C11 C 0.5890(2) 0.750000 0.59119(13) 0.0218(7) Uani 1 2 d S T P . .
H11 H 0.566006 0.750000 0.623563 0.026 Uiso 1 2 calc R U P . .
C9 C 0.7261(2) 0.750000 0.53430(13) 0.0263(8) Uani 1 2 d S T P . .
H9 H 0.796479 0.750000 0.528280 0.032 Uiso 1 2 calc R U P . .
C23 C 0.0570(2) 0.750000 0.59242(11) 0.0191(7) Uani 1 2 d S T P . .
C24 C 0.3149(3) 0.750000 0.72986(12) 0.0235(8) Uani 1 2 d S T P . .
C6 C 0.4887(2) 0.750000 0.42222(12) 0.0199(7) Uani 1 2 d S T P . .
C4 C 0.3684(3) 0.750000 0.35111(12) 0.0241(8) Uani 1 2 d S T P . .
H4 H 0.423367 0.750000 0.329243 0.029 Uiso 1 2 calc R U P . .
C1 C 0.2135(2) 0.750000 0.41602(11) 0.0207(7) Uani 1 2 d S T P . .
H1 H 0.159653 0.750000 0.438488 0.025 Uiso 1 2 calc R U P . .
C10 C 0.6918(2) 0.750000 0.58141(13) 0.0249(8) Uani 1 2 d S T P . .
H10 H 0.738708 0.750000 0.607212 0.030 Uiso 1 2 calc R U P . .
C22 C 0.03647(17) 0.5623(4) 0.56222(9) 0.0271(6) Uani 1 1 d . . . . .
H22A H 0.084341 0.556164 0.535439 0.041 Uiso 1 1 calc R U . . .
H22B H -0.032230 0.567547 0.549502 0.041 Uiso 1 1 calc R U . . .
H22C H 0.044176 0.443641 0.582460 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2707(3) 0.750000 0.33419(12) 0.0283(8) Uani 1 2 d S T P . .
H3 H 0.257499 0.750000 0.300580 0.034 Uiso 1 2 calc R U P . .
C20 C 0.2202(3) 0.750000 0.76113(13) 0.0329(9) Uani 1 2 d S T P . .
C25 C 0.7702(3) 0.750000 0.35894(12) 0.0259(8) Uani 1 2 d S T P . .
H25A H 0.794721 0.688082 0.388654 0.039 Uiso 0.5 1 calc R U P A -1
H25B H 0.712527 0.674383 0.346704 0.039 Uiso 0.5 1 calc R U P A -1
H25C H 0.749531 0.887534 0.365590 0.039 Uiso 0.5 1 calc R U P A -1
C2 C 0.1920(3) 0.750000 0.36702(12) 0.0255(8) Uani 1 2 d S T P . .
H2 H 0.124305 0.750000 0.356150 0.031 Uiso 1 2 calc R U P . .
C19 C 0.37730(19) 0.9369(4) 0.74191(8) 0.0306(6) Uani 1 1 d . . . . .
H19A H 0.440900 0.932949 0.724115 0.046 Uiso 1 1 calc R U . . .
H19B H 0.391183 0.940172 0.776549 0.046 Uiso 1 1 calc R U . . .
H19C H 0.339507 1.056436 0.732743 0.046 Uiso 1 1 calc R U . . .
C21 C -0.0175(3) 0.750000 0.63425(13) 0.0285(9) Uani 1 2 d S T P . .
C26 C 0.8502(3) 0.750000 0.32303(15) 0.0359(9) Uani 1 2 d S T P . .
N4 N 0.9119(3) 0.750000 0.29460(16) 0.0682(14) Uani 1 2 d S T P . .
H21A H -0.0095(17) 0.870(4) 0.6554(9) 0.031(7) Uiso 1 1 d . . . . .
H20A H 0.1779(18) 0.872(4) 0.7551(9) 0.038(7) Uiso 1 1 d . . . . .
H20B H 0.244(3) 0.750000 0.7959(14) 0.039(11) Uiso 1 2 d S . P . .
H21B H -0.085(3) 0.750000 0.6213(14) 0.047(12) Uiso 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 100.54(10) . . ?
N3 Ni1 O1 87.59(10) . . ?
N3 Ni1 N2 86.59(11) . . ?
N3 Ni1 N1 171.86(11) . . ?
N2 Ni1 O1 174.18(11) . . ?
N2 Ni1 N1 85.28(12) . . ?
C18 O1 Ni1 110.59(18) . . ?
C13 N3 Ni1 113.5(2) . . ?
C13 N3 C12 132.1(3) . . ?
C12 N3 Ni1 114.4(2) . . ?
C7 N2 Ni1 113.9(2) . . ?
C6 N2 Ni1 118.3(2) . . ?
C6 N2 C7 127.8(3) . . ?
C5 N1 Ni1 112.7(2) . . ?
C1 N1 Ni1 128.2(2) . . ?
C1 N1 C5 119.1(3) . . ?
N3 C13 C18 110.8(3) . . ?
N3 C13 C14 129.4(3) . . ?
C14 C13 C18 119.8(3) . . ?
N3 C12 C7 112.2(3) . . ?
N3 C12 C11 129.0(3) . . ?
C11 C12 C7 118.8(3) . . ?
C16 C15 C24 122.2(3) . . ?
C14 C15 C16 118.1(3) . . ?
C14 C15 C24 119.7(3) . . ?
O1 C18 C13 117.6(3) . . ?
O1 C18 C17 123.0(3) . . ?
C17 C18 C13 119.4(3) . . ?
C18 C17 C23 120.1(3) . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 C23 121.9(3) . . ?
N2 C7 C12 112.9(3) . . ?
N2 C7 C8 126.7(3) . . ?
C8 C7 C12 120.4(3) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.7(3) . . ?
C17 C16 H16 118.2 . . ?
N1 C5 C6 114.7(3) . . ?
N1 C5 C4 121.9(3) . . ?
C4 C5 C6 123.5(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C17 C23 C22 109.93(17) . . ?
C17 C23 C22 109.94(17) . 7_575 ?
C22 C23 C22 109.9(3) . 7_575 ?
C21 C23 C17 112.1(3) . . ?
C21 C23 C22 107.44(18) . 7_575 ?
C21 C23 C22 107.44(18) . . ?
C15 C24 C19 108.95(18) . 7_575 ?
C15 C24 C19 108.95(18) . . ?
C20 C24 C15 112.6(3) . . ?
C20 C24 C19 108.66(19) . 7_575 ?
C20 C24 C19 108.66(19) . . ?
C19 C24 C19 109.0(3) 7_575 . ?
O2 C6 N2 129.1(3) . . ?
O2 C6 C5 121.9(3) . . ?
N2 C6 C5 109.0(3) . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(3) . . ?
C2 C1 H1 119.2 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C24 C20 H20A 111.3(15) . 7_575 ?
C24 C20 H20A 111.3(15) . . ?
C24 C20 H20B 107(2) . . ?
H20A C20 H20A 109(3) . 7_575 ?
H20A C20 H20B 109.3(18) . . ?
H20B C20 H20A 109.3(18) . 7_575 ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C24 C19 H19A 109.5 . . ?
C24 C19 H19B 109.5 . . ?
C24 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C21 H21A 112.1(14) . . ?
C23 C21 H21A 112.1(14) . 7_575 ?
C23 C21 H21B 109(2) . . ?
H21A C21 H21A 107(3) . 7_575 ?
H21A C21 H21B 108.4(18) . . ?
H21B C21 H21A 108.4(18) . 7_575 ?
N4 C26 C25 179.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.852(2) . ?
Ni1 N3 1.822(3) . ?
Ni1 N2 1.826(3) . ?
Ni1 N1 1.885(3) . ?
O1 C18 1.323(4) . ?
O2 C6 1.228(4) . ?
N3 C13 1.371(4) . ?
N3 C12 1.395(4) . ?
N2 C7 1.395(4) . ?
N2 C6 1.352(4) . ?
N1 C5 1.358(4) . ?
N1 C1 1.341(4) . ?
C13 C18 1.442(4) . ?
C13 C14 1.404(4) . ?
C12 C7 1.430(4) . ?
C12 C11 1.399(4) . ?
C15 C16 1.418(4) . ?
C15 C14 1.377(4) . ?
C15 C24 1.536(4) . ?
C18 C17 1.416(4) . ?
C17 C16 1.381(4) . ?
C17 C23 1.534(4) . ?
C7 C8 1.397(4) . ?
C16 H16 0.9500 . ?
C5 C6 1.506(5) . ?
C5 C4 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C23 C22 1.537(3) 7_575 ?
C23 C22 1.537(3) . ?
C23 C21 1.527(5) . ?
C24 C20 1.530(5) . ?
C24 C19 1.540(3) 7_575 ?
C24 C19 1.540(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C10 H10 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.387(5) . ?
C20 H20A 1.01(2) . ?
C20 H20A 1.01(2) 7_575 ?
C20 H20B 1.01(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.458(5) . ?
C2 H2 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 1.00(3) . ?
C21 H21A 1.00(2) 7_575 ?
C21 H21B 0.97(4) . ?
C26 N4 1.139(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C18 C13 0.000(1) . . . . ?
Ni1 O1 C18 C17 180.000(1) . . . . ?
Ni1 N3 C13 C18 0.000(1) . . . . ?
Ni1 N3 C13 C14 180.000(1) . . . . ?
Ni1 N3 C12 C7 0.000(1) . . . . ?
Ni1 N3 C12 C11 180.000(1) . . . . ?
Ni1 N2 C7 C12 0.000(1) . . . . ?
Ni1 N2 C7 C8 180.000(1) . . . . ?
Ni1 N2 C6 O2 180.000(1) . . . . ?
Ni1 N2 C6 C5 0.000(1) . . . . ?
Ni1 N1 C5 C6 0.000(1) . . . . ?
Ni1 N1 C5 C4 180.000(1) . . . . ?
Ni1 N1 C1 C2 180.000(1) . . . . ?
O1 Ni1 N3 C13 0.000(1) . . . . ?
O1 Ni1 N3 C12 180.000(1) . . . . ?
O1 Ni1 N1 C5 180.000(1) . . . . ?
O1 Ni1 N1 C1 0.000(1) . . . . ?
O1 C18 C17 C16 180.000(1) . . . . ?
O1 C18 C17 C23 0.000(1) . . . . ?
N3 Ni1 O1 C18 0.000(1) . . . . ?
N3 Ni1 N2 C7 0.000(1) . . . . ?
N3 Ni1 N2 C6 180.000(1) . . . . ?
N3 C13 C18 O1 0.000(1) . . . . ?
N3 C13 C18 C17 180.000(1) . . . . ?
N3 C13 C14 C15 180.000(1) . . . . ?
N3 C12 C7 N2 0.000(1) . . . . ?
N3 C12 C7 C8 180.000(1) . . . . ?
N3 C12 C11 C10 180.000(1) . . . . ?
N2 Ni1 N3 C13 180.000(1) . . . . ?
N2 Ni1 N3 C12 0.000(1) . . . . ?
N2 Ni1 N1 C5 0.000(1) . . . . ?
N2 Ni1 N1 C1 180.000(1) . . . . ?
N2 C7 C8 C9 180.000(1) . . . . ?
N1 Ni1 O1 C18 180.000(1) . . . . ?
N1 Ni1 N2 C7 180.000(1) . . . . ?
N1 Ni1 N2 C6 0.000(1) . . . . ?
N1 C5 C6 O2 180.000(1) . . . . ?
N1 C5 C6 N2 0.000(1) . . . . ?
N1 C5 C4 C3 0.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
C13 N3 C12 C7 180.000(1) . . . . ?
C13 N3 C12 C11 0.000(1) . . . . ?
C13 C18 C17 C16 0.000(1) . . . . ?
C13 C18 C17 C23 180.000(1) . . . . ?
C12 N3 C13 C18 180.000(1) . . . . ?
C12 N3 C13 C14 0.000(1) . . . . ?
C12 C7 C8 C9 0.000(1) . . . . ?
C12 C11 C10 C9 0.000(1) . . . . ?
C18 C13 C14 C15 0.000(1) . . . . ?
C18 C17 C16 C15 0.000(1) . . . . ?
C18 C17 C23 C22 -60.57(18) . . . 7_575 ?
C18 C17 C23 C22 60.58(18) . . . . ?
C18 C17 C23 C21 180.000(1) . . . . ?
C7 N2 C6 O2 0.000(1) . . . . ?
C7 N2 C6 C5 180.000(1) . . . . ?
C7 C12 C11 C10 0.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C16 C15 C14 C13 0.000(1) . . . . ?
C16 C15 C24 C20 0.000(1) . . . . ?
C16 C15 C24 C19 120.61(19) . . . 7_575 ?
C16 C15 C24 C19 -120.61(19) . . . . ?
C16 C17 C23 C22 -119.42(18) . . . . ?
C16 C17 C23 C22 119.43(18) . . . 7_575 ?
C16 C17 C23 C21 0.000(1) . . . . ?
C5 N1 C1 C2 0.000(1) . . . . ?
C5 C4 C3 C2 0.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C14 C13 C18 O1 180.000(1) . . . . ?
C14 C13 C18 C17 0.000(1) . . . . ?
C14 C15 C16 C17 0.000(1) . . . . ?
C14 C15 C24 C20 180.000(1) . . . . ?
C14 C15 C24 C19 -59.39(19) . . . 7_575 ?
C14 C15 C24 C19 59.39(19) . . . . ?
C11 C12 C7 N2 180.000(1) . . . . ?
C11 C12 C7 C8 0.000(1) . . . . ?
C23 C17 C16 C15 180.000(1) . . . . ?
C24 C15 C16 C17 180.000(1) . . . . ?
C24 C15 C14 C13 180.000(1) . . . . ?
C6 N2 C7 C12 180.000(1) . . . . ?
C6 N2 C7 C8 0.000(1) . . . . ?
C6 C5 C4 C3 180.000(1) . . . . ?
C4 C5 C6 O2 0.000(1) . . . . ?
C4 C5 C6 N2 180.000(1) . . . . ?
C4 C3 C2 C1 0.000(1) . . . . ?
C1 N1 C5 C6 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?
